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Title: Structure of an electric double layer containing a 2:2 valency dimer electrolyte

In this study, the structure of a planar electric double layer formed by a 2:2 valency dimer electrolyte in the vicinity of a uniformly charged planar hard electrode is investigated using density functional theory and Monte Carlo simulations. The dimer electrolyte consists of a mixture of charged divalent dimers and charged divalent monomers in a dielectric continuum. A dimer is constructed by two tangentially tethered rigid spheres, one of which is divalent and positively charged and the other neutral, whereas the monomer is a divalent and negatively charged rigid sphere. The density functional theory reproduces well the simulation results for (i) the singlet distributions of the various ion species with respect to the electrode, and (ii) the mean electrostatic potential. Lastly, comparison with earlier results for a 2:1/1:2 dimer electrolyte shows that the double layer structure is similar when the counterion has the same valency.
 [1] ;  [2] ;  [3] ;  [4] ;  [4] ;  [1]
  1. Univ. of Puerto Rico, San Juan, PR (United States)
  2. Brigham Young Univ., Provo, UT (United States)
  3. Univ. of California, Riverside, CA (United States)
  4. Adam Mickiewicz Univ., Poznan (Poland)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Colloid and Interface Science
Additional Journal Information:
Journal Volume: 449; Journal Issue: C; Journal ID: ISSN 0021-9797
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Electric double layer; Monte Carlo simulations; Density functional theory
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1246731